N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 344275
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3c(OCC)cccc3)CCNC1=O)CCC2
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H29N5O3/c1-2-30-20-9-4-3-6-15(20)14-27-11-10-23-22(29)19(27)12-21(28)24-13-18-16-7-5-8-17(16)25-26-18/h3-4,6,9,19H,2,5,7-8,10-14H2,1H3,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: YBTQOMXHDXDMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.597804
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5019385
• LogD (pH = 7.4): 1.0483729
• Log P: 1.0625651
• 摩尔折射率: 114.5857 cm^3
• 极化性: 43.687054 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -1.82
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6